CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18039_s0_p0_t0 (6781)

Formula C₆H₁₆N₄O₉P₂

MW 350.16

InChIKey QOYUHKALUMVCHB-JFBDSAMWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 13

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -5.75

logP -0.6796

PSA 244.14

MR 67.6117

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -471.10927

PM7_Total_Energy_ev -4711.13907

PM7_Electronic_Energy_ev -31071.13477

PM7_Dipole_Debye 4.39569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 294.27

PM7_COSMO_Volue_cubic_ang 351.43

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -4.942

PM7_Electronigativity_ev 4.942

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 2.9117029089175013

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[2-[(~{N}-phosphonocarbamimidoyl)amino]ethoxy]phosphoryl]oxy-propanoic acid

SMILES C(=O)(C(COP(=O)(O)OCCNC(=N)NP(=O)(O)O)N)O

Canonical_SMILES N=C(NP(=O)(O)O)NCCO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/f/h8-11,13-14,16H

InChI_3D 1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,8,7,9,10,11,14,12,15,16,13,17,18,19,20,21/E:(11,12)(13,14,15)(16,17)/F:3,4,5,6,1,2,8,7,9,10,14,11,15,16,12,17,13,18,19,20,21/E:(13,14)/rA:37cCCCCCCNNNNOOOOOOOOOPPHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;w2;s6;s2s3;s2;d1;;;s1;;;;s4;s5;s10d12s15s16;d13s17s18s19;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s10;s14;s15;s16;s17;/rC:;5.0981,1.0981,0;3.5981,.2321,0;3.0981,-.634,0;.366,-1.366,0;-.5,-.866,0;5.5981,.2321,0;-1.366,-.366,0;4.0981,1.0981,0;5.5981,1.9641,0;1,0,0;6.5981,2.9641,0;2.9641,-2.866,0;-.5,.866,0;6.5981,.9641,0;7.5981,1.9641,0;1.5981,-3.2321,0;2.5981,-1.5,0;1.2321,-1.866,0;6.5981,1.9641,0;2.0981,-2.366,0;3.1651,.4821,0;4.0311,-.0179,0;3.5311,-.884,0;2.6651,-.384,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;5.3481,-.201,0;-1.799,-.616,0;-1.366,.134,0;3.8481,1.5311,0;5.3481,2.3971,0;-.25,1.299,0;7.0311,.7141,0;7.8481,2.3971,0;1.8481,-3.6651,0;

Duplicates ChEBI18039_s0_p0_t0;ChEBI35265_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18039_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18039_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18039_s0_p0_t0.sdf

Formula	C₆H₁₆N₄O₉P₂
MW	350.16
InChIKey	QOYUHKALUMVCHB-JFBDSAMWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	13
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-5.75
logP	-0.6796
PSA	244.14
MR	67.6117
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-471.10927
PM7_Total_Energy_ev	-4711.13907
PM7_Electronic_Energy_ev	-31071.13477
PM7_Dipole_Debye	4.39569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	294.27
PM7_COSMO_Volue_cubic_ang	351.43
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-4.942
PM7_Electronigativity_ev	4.942
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	2.9117029089175013
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[2-[(~{N}-phosphonocarbamimidoyl)amino]ethoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=O)(C(COP(=O)(O)OCCNC(=N)NP(=O)(O)O)N)O
Canonical_SMILES	N=C(NP(=O)(O)O)NCCO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/f/h8-11,13-14,16H
InChI_3D	1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,8,7,9,10,11,14,12,15,16,13,17,18,19,20,21/E:(11,12)(13,14,15)(16,17)/F:3,4,5,6,1,2,8,7,9,10,14,11,15,16,12,17,13,18,19,20,21/E:(13,14)/rA:37cCCCCCCNNNNOOOOOOOOOPPHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;w2;s6;s2s3;s2;d1;;;s1;;;;s4;s5;s10d12s15s16;d13s17s18s19;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s10;s14;s15;s16;s17;/rC:;5.0981,1.0981,0;3.5981,.2321,0;3.0981,-.634,0;.366,-1.366,0;-.5,-.866,0;5.5981,.2321,0;-1.366,-.366,0;4.0981,1.0981,0;5.5981,1.9641,0;1,0,0;6.5981,2.9641,0;2.9641,-2.866,0;-.5,.866,0;6.5981,.9641,0;7.5981,1.9641,0;1.5981,-3.2321,0;2.5981,-1.5,0;1.2321,-1.866,0;6.5981,1.9641,0;2.0981,-2.366,0;3.1651,.4821,0;4.0311,-.0179,0;3.5311,-.884,0;2.6651,-.384,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;5.3481,-.201,0;-1.799,-.616,0;-1.366,.134,0;3.8481,1.5311,0;5.3481,2.3971,0;-.25,1.299,0;7.0311,.7141,0;7.8481,2.3971,0;1.8481,-3.6651,0;
Duplicates	ChEBI18039_s0_p0_t0;ChEBI35265_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18039_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18039_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18039_s0_p0_t0.sdf